Dear Mahdi,
The reason why the atomic charges do not converge is that a 3d grid is
lousy when it comes to representing an all-electron density like the
one you get from plot_num=21 near the atomic nuclei. In addition to
plot_num=21, you need to generate a cube file containing the valence
Dear all,
I am trying to calculate the atomic charge of BaMoO3 with Bader analysis. I
am using Quantum ESPRESSO for post-processing and Critic2 for Bader
analyses. the exchange-correlation function is PBEsol and the type of
pseudopotentials are PAW. so I used the plot_num=21 for pp.x calculation.
Thank You Dr. Alberto for clarifying my doubts and for the suggestion on
using pp.x with plot_num=21.
I am currently US PP and I guess as such my best option is to follow this
convoluted procedure. I will follow your suggestions and will try to do the
analysis with critic2.
Thanks again for your
Hi Ankit,
> 1. If I am extracting the right charge density from QE using pp.x in
> step 2? I am extracting electron (pseudo)-charge density
Yes, plot_num=0 is the correct valence pseudo-charge density.
> 2. If I am specifying right valence electrons in step 3 with zpsp keyword,
> especially for
Dear all,
I have been trying to calculate the bader charges using the approach
suggested at:
http://qe-forge.org/pipermail/pw_forum/2017-May/112779.html
but I am stuck with few questions and is wondering if someone could help me
this.
The steps I am following are as follow:
1. Do pw.x scf run
Dear Mahendra,
I suggest you generate a gaussian cube file of the density with the QE
postprocessing and then you can use this program
http://theory.cm.utexas.edu/henkelman/code/bader/
You shoud use PAW to generate the ground-state density.
Best,
Dario Rocca
On Tue, Feb 23, 2016 at 1:42 PM,
Hello,
I am trying to calculate the charge transfer form adatom to the monolayer
MoS2. I tried with by taking difference between Lowdin charge, but it is
not matching with literature. So I want to calculate charge transfer by
Bader analysis. So please guide me how to perform it in Quantum
I was curious that whether similar issues can arise also for the case of
Voronoi charge analysis.Any comments?
Prasenjit
On 31 May 2013 14:41, Giuseppe Mattioli wrote:
>
> Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel)
> I've done some test with the Bader post processing tool few months
alculation with Ultrasoft pps should i repeat all calculations with PAW
> PP's.
>
>
>
> De : Giuseppe Mattioli
> ? : PWSCF Forum
> Envoy? le : Vendredi 31 mai 2013 10h11
> Objet : Re: [Pw_forum] bader analysis
>
>
>
> De
Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel)
I've done some test with the Bader post processing tool few months ago. I have
found/can suggest:
1) It works well with PAW PPs only.
2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf)
calculation, a new scf calculation
ion
with Ultrasoft pps should i repeat all calculations with PAW PP's.
De?: Giuseppe Mattioli
??: PWSCF Forum
Envoy? le : Vendredi 31 mai 2013 10h11
Objet?: Re: [Pw_forum] bader analysis
Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel)
I've done some test
Dear Dr Sakhrawi Taoufek,
I used the Bader's analysis you mentioned on
cube files generated with PP:
http://dx.doi.org/10.1007/s00214-011-0955-3
There is a problem in the core contribution
to charge density that MUST be included. I made
this manually (see article above for some details).
On Fri, May 31, 2013 at 9:35 AM, Ari P Seitsonen
wrote:
>
> Dear Sakhraoui Taoufik,
>
> I have used this program to analyse Gaussian CUBE files; the code
> recognises this format automatically.
mind you, that bader analysis results from pseudopotential
calculations have to be treated with
Dear Sakhraoui Taoufik,
I have used this program to analyse Gaussian CUBE files; the code
recognises this format automatically.
Greetings from Minsk/Belarus,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari P Seitsonen /
Dear all,
i want to study charge transfer in interface metal/oxide with bader analysis, i
looked in the archive of the forum,?found this link
http://theory.cm.utexas.edu/vtsttools/bader/
but corresponds to vasp code.
how can i proceed after generating a cube with pp.x??
thinks
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